N-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine

C16H30F5NO — CID 59383783

IUPACN-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine
SMILESCCCCN(CCCC)CCOC(C(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H30F5NO/c1-5-7-9-22(10-8-6-2)11-12-23-14(13(3)4)15(17,18)16(19,20)21/h13-14H,5-12H2,1-4H3
InChIKeyNAXLKVGPCVXYFK-UHFFFAOYSA-N
MW347.41 g/mol
LogP5.13
Rot. Bonds12

About N-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine

N-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine (PubChem CID 59383783) has the molecular formula C16H30F5NO and a molecular weight of 347.41 g/mol. Its IUPAC name is N-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine
PubChem CID59383783
Molecular FormulaC16H30F5NO
Molecular Weight347.41 g/mol
Exact Mass347.22
IUPAC NameN-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine
SMILESCCCCN(CCCC)CCOC(C(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H30F5NO/c1-5-7-9-22(10-8-6-2)11-12-23-14(13(3)4)15(17,18)16(19,20)21/h13-14H,5-12H2,1-4H3
InChIKeyNAXLKVGPCVXYFK-UHFFFAOYSA-N
XLogP5.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine (CID 59383783) is N-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine is CCCCN(CCCC)CCOC(C(C)C)C(F)(F)C(F)(F)F.
What is the InChIKey of N-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine?
The InChIKey is NAXLKVGPCVXYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F5NO/c1-5-7-9-22(10-8-6-2)11-12-23-14(13(3)4)15(17,18)16(19,20)21/h13-14H,5-12H2,1-4H3.
What are the key properties of N-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine?
N-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine has a molecular weight of 347.41 g/mol, XLogP of 5.13, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxyethyl]butan-1-amine is sourced from PubChem (CID 59383783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).